2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one

C18H16O7 — CID 14873686

IUPAC2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
SMILESCOc1cc(O)c2c(=O)c(C)c(-c3ccc(O)c(O)c3)oc2c1OC
InChIInChI=1S/C18H16O7/c1-8-15(22)14-12(21)7-13(23-2)17(24-3)18(14)25-16(8)9-4-5-10(19)11(20)6-9/h4-7,19-21H,1-3H3
InChIKeyNCTBPFJJDLNYLR-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.90
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one (PubChem CID 14873686) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
PubChem CID14873686
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
SMILESCOc1cc(O)c2c(=O)c(C)c(-c3ccc(O)c(O)c3)oc2c1OC
InChIInChI=1S/C18H16O7/c1-8-15(22)14-12(21)7-13(23-2)17(24-3)18(14)25-16(8)9-4-5-10(19)11(20)6-9/h4-7,19-21H,1-3H3
InChIKeyNCTBPFJJDLNYLR-UHFFFAOYSA-N
XLogP2.90
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
CID 46913430
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxy-3-methylphenyl)chromen-4-one
CID 162848461
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate
CID 25201769
3-butyl-2-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-4-one
CID 14873671
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
CID 86183532
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxy-8-methylchromen-4-one
CID 15137940
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-8-methylchromen-4-one
CID 146500533
1-hydroxy-3,4,5-trimethoxyxanthen-9-one
CID 72944463
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
2-(3,4-dihydroxyphenyl)-3,8-dihydroxy-7-methoxychromen-4-one
CID 18372853
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one (CID 14873686) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one is COc1cc(O)c2c(=O)c(C)c(-c3ccc(O)c(O)c3)oc2c1OC.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one?
The InChIKey is NCTBPFJJDLNYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-8-15(22)14-12(21)7-13(23-2)17(24-3)18(14)25-16(8)9-4-5-10(19)11(20)6-9/h4-7,19-21H,1-3H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one?
2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one has a molecular weight of 344.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one is sourced from PubChem (CID 14873686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).